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IFLAB-ZINC05154859

 MMsINC code: MMs02076616
Type: Tautomer
Formula: C16H17N3O3S
SMILES:   S(\C(=C(/O)\N(C)C)\C(=O)C)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C16H17N3O3S/c1-10(20)14(15(22)19(2)3)23-16-17-12(9-13(21)18-16)11-7-5-4-6-8-11/h4-9,22H,1-3H3,(H,17,18,21)/b15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.396 g/mol  logS: -4.31915  SlogP: 2.1242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.239706  Sterimol/B1: 2.47031  Sterimol/B2: 5.00364  Sterimol/B3: 6.19741
  Sterimol/B4: 7.46837  Sterimol/L: 14.1492 
 
 Surface and Volume Properties
  Accessible surface: 546.266  Positive charged surface: 335.918  Negative charged surface: 210.348  Volume: 305.25
  Hydrophobic surface: 383.01  Hydrophilic surface: 163.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02076613
IFLAB-ZINC05154859